Variable-Temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-Type barium titanate phases

Tomotaka Nakatani, Akira Yoshiasa, Akihiko Nakatsuka, Tatsuya Hiratoko, Tsutomu Mashimo, Maki Okube, Satoshi Sasaki

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

A variable-Temperature single-crystal X-ray diffraction study of a synthetic BaTiO3 perovskite has been performed over the temperature range 298-778 K. A transition from a tetragonal (P4mm) to a cubic () phase has been revealed near 413 K. In the non-centrosymmetric P4mm symmetry group, both Ti and O atoms are displaced along the c-Axis in opposite directions with regard to the Ba position fixed at the origin, so that Ti4+ and Ba2+ cations occupy off-center positions in the TiO6 and BaO12 polyhedra, respectively. Smooth temperature-dependent changes of the atomic coordinates become discontinuous with the phase transition. Our observations imply that the cations remain off-center even in the high-Temperature cubic phase. The temperature dependence of the mean-square displacements of Ti in the cubic phase includes a significant static component which means that Ti atoms are statistically distributed in the off-center positions.A variable-Temperature single-crystal X-ray diffraction study of a synthetic BaTiO3 perovskite has been performed over the temperature range 298-778K.

Original languageEnglish
Pages (from-to)151-159
Number of pages9
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume72
Issue number1
DOIs
Publication statusPublished - 2016 Feb 1

Keywords

  • BaTiO
  • X-ray diffraction
  • ferroelectricity
  • high temperature
  • perovskite

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Metals and Alloys
  • Materials Chemistry

Fingerprint Dive into the research topics of 'Variable-Temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-Type barium titanate phases'. Together they form a unique fingerprint.

  • Cite this